ChemSpider 2D Image | (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-Amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxo-10-undecen-1-yl}-10,22-di
methoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one | C48H75N5O14

(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-Amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxo-10-undecen-1-yl}-10,22-di methoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one

  • Molecular FormulaC48H75N5O14
  • Average mass946.134 Da
  • Monoisotopic mass945.531067 Da
  • ChemSpider ID4450775
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-Amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxo-10-undecen-1-yl}-10,22-di ;methoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-on [German] [ACD/IUPAC Name]
(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-Amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxo-10-undecen-1-yl}-10,22-di ;methoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one [ACD/IUPAC Name]
(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-Amino(hydroxy)méthoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxyméthyl)(méthyl)amino]-2,8-diméthoxy-3,7,9-triméthyl-6-oxo-10-undécén-1-yl}-10,22-di ;méthoxy-11,14,21-triméthyl-3,7,19,27-tétraoxa-29,30,31-triazatétracyclo[24.2.1.12,5.16,9]héntriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaén-18-one [French] [ACD/IUPAC Name]
3,7,19,27-Tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-2(31),4,6(30),8,24,26(29),28-heptaen-18-one, 16-[(R)-aminohydroxymethoxy]-12-hydroxy-20-[(2S,3S,7R,8R,9R,10E)-11-[(hydrox ymethyl)methylamino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxo-10-undecen-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-, (10R,11S,12S,14R,16S,20S,21R,22S,24E)- [ACD/Index Name]
IH4
KAB
kabiramide C
N-(R-CARBOXY-ETHYL)-α-(S)-(2-PHENYLETHYL)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 1018.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.8±3.0 kJ/mol
Flash Point: 569.7±37.1 °C
Index of Refraction: 1.558
Molar Refractivity: 247.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.46
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 81.54
ACD/KOC (pH 7.4): 600.01
Polar Surface Area: 258 Å2
Polarizability: 98.3±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 768.8±5.0 cm3

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